tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide

C41H50N10O4 — CID 160551829

IUPACtert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc3c(C4CCCN(C(=O)OC(C)(C)C)C4)ccc(C(N)=O)c3[nH]2)cn1.Cn1cc(-c2cc3c(C4CCCNC4)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C23H29N5O3.C18H21N5O/c1-23(2,3)31-22(30)28-9-5-6-14(13-28)16-7-8-17(21(24)29)20-18(16)10-19(26-20)15-11-25-27(4)12-15;1-23-10-12(9-21-23)16-7-15-13(11-3-2-6-20-8-11)4-5-14(18(19)24)17(15)22-16/h7-8,10-12,14,26H,5-6,9,13H2,1-4H3,(H2,24,29);4-5,7,9-11,20,22H,2-3,6,8H2,1H3,(H2,19,24)
InChIKeyQYEITHYXFMLINA-UHFFFAOYSA-N
MW746.92 g/mol
LogP5.92
Rot. Bonds6

About tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide

tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide (PubChem CID 160551829) has the molecular formula C41H50N10O4 and a molecular weight of 746.92 g/mol. Its IUPAC name is tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide
PubChem CID160551829
Molecular FormulaC41H50N10O4
Molecular Weight746.92 g/mol
Exact Mass746.40
IUPAC Nametert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc3c(C4CCCN(C(=O)OC(C)(C)C)C4)ccc(C(N)=O)c3[nH]2)cn1.Cn1cc(-c2cc3c(C4CCCNC4)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C23H29N5O3.C18H21N5O/c1-23(2,3)31-22(30)28-9-5-6-14(13-28)16-7-8-17(21(24)29)20-18(16)10-19(26-20)15-11-25-27(4)12-15;1-23-10-12(9-21-23)16-7-15-13(11-3-2-6-20-8-11)4-5-14(18(19)24)17(15)22-16/h7-8,10-12,14,26H,5-6,9,13H2,1-4H3,(H2,24,29);4-5,7,9-11,20,22H,2-3,6,8H2,1H3,(H2,19,24)
InChIKeyQYEITHYXFMLINA-UHFFFAOYSA-N
XLogP5.92
TPSA194.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide with MolForge

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Related Compounds

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7-Acetyl-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
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tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
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7-[(1E)-1-[(tert-butoxy)imino]ethyl]-19-methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
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tert-butyl N-[1-methyl-5-[[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
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US9567339, Example A.10.2
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N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-phenyl-5-propylpyrazole-4-carboxamide
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N-{2-[2-(3,4-Dimethylphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-1H-indole-6-carboxamide
CID 91892873
2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
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US9567339, Example A.10.1
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US9567339, Example A.8.7
CID 86763256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide?
The IUPAC name of tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide (CID 160551829) is tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide.
What is the SMILES notation for tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide?
The canonical SMILES for tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide is Cn1cc(-c2cc3c(C4CCCN(C(=O)OC(C)(C)C)C4)ccc(C(N)=O)c3[nH]2)cn1.Cn1cc(-c2cc3c(C4CCCNC4)ccc(C(N)=O)c3[nH]2)cn1.
What is the InChIKey of tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide?
The InChIKey is QYEITHYXFMLINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.C18H21N5O/c1-23(2,3)31-22(30)28-9-5-6-14(13-28)16-7-8-17(21(24)29)20-18(16)10-19(26-20)15-11-25-27(4)12-15;1-23-10-12(9-21-23)16-7-15-13(11-3-2-6-20-8-11)4-5-14(18(19)24)17(15)22-16/h7-8,10-12,14,26H,5-6,9,13H2,1-4H3,(H2,24,29);4-5,7,9-11,20,22H,2-3,6,8H2,1H3,(H2,19,24).
What are the key properties of tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide?
tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide has a molecular weight of 746.92 g/mol, XLogP of 5.92, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]piperidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-4-piperidin-3-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 160551829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).