1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

C76H89BrN14O3S3 — CID 161127332

IUPAC1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESC1=NCC2=C1CNCC2.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3[nH]ncc3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3[nH]ncc3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/2C25H29N5OS.C19H21BrN2OS.C7H10N2/c2*1-2-3-6-17(11-18-13-26-22-8-5-4-7-20(18)22)12-23(31)24-15-27-25(32-24)30-10-9-21-19(16-30)14-28-29-21;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-2-8-4-7-5-9-3-6(1)7/h2*4-5,7-8,13-15,17,26H,2-3,6,9-12,16H2,1H3,(H,28,29);4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;5,8H,1-4H2
InChIKeyULSRMFLQXGWIIY-UHFFFAOYSA-N
MW1422.75 g/mol
LogP17.43
Rot. Bonds26

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 161127332) has the molecular formula C76H89BrN14O3S3 and a molecular weight of 1422.75 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID161127332
Molecular FormulaC76H89BrN14O3S3
Molecular Weight1422.75 g/mol
Exact Mass1420.56
IUPAC Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESC1=NCC2=C1CNCC2.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3[nH]ncc3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3[nH]ncc3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/2C25H29N5OS.C19H21BrN2OS.C7H10N2/c2*1-2-3-6-17(11-18-13-26-22-8-5-4-7-20(18)22)12-23(31)24-15-27-25(32-24)30-10-9-21-19(16-30)14-28-29-21;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-2-8-4-7-5-9-3-6(1)7/h2*4-5,7-8,13-15,17,26H,2-3,6,9-12,16H2,1H3,(H,28,29);4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;5,8H,1-4H2
InChIKeyULSRMFLQXGWIIY-UHFFFAOYSA-N
XLogP17.43
TPSA225.48 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001422.75
LogP ≤ 517.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Related Compounds

1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 161262600
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
CID 160861731
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161250641
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 158957268
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
CID 162053131
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxamide
CID 135262698
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (CID 161127332) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is C1=NCC2=C1CNCC2.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3[nH]ncc3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3[nH]ncc3C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is ULSRMFLQXGWIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29N5OS.C19H21BrN2OS.C7H10N2/c2*1-2-3-6-17(11-18-13-26-22-8-5-4-7-20(18)22)12-23(31)24-15-27-25(32-24)30-10-9-21-19(16-30)14-28-29-21;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-2-8-4-7-5-9-3-6(1)7/h2*4-5,7-8,13-15,17,26H,2-3,6,9-12,16H2,1H3,(H,28,29);4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;5,8H,1-4H2.
What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 1422.75 g/mol, XLogP of 17.43, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 161127332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).