tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate

C30H29N5O3S — CID 42599148

IUPACtert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(CSc2cccc3[nH]cc(C(=O)Nc4ccc5ccccc5n4)c23)ccn1
InChIInChI=1S/C30H29N5O3S/c1-30(2,3)38-29(37)35(4)26-16-19(14-15-31-26)18-39-24-11-7-10-23-27(24)21(17-32-23)28(36)34-25-13-12-20-8-5-6-9-22(20)33-25/h5-17,32H,18H2,1-4H3,(H,33,34,36)
InChIKeyYHQHXZZVFKLBMW-UHFFFAOYSA-N
MW539.66 g/mol
LogP7.03
Rot. Bonds6

About tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate

tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate (PubChem CID 42599148) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate
PubChem CID42599148
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC Nametert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(CSc2cccc3[nH]cc(C(=O)Nc4ccc5ccccc5n4)c23)ccn1
InChIInChI=1S/C30H29N5O3S/c1-30(2,3)38-29(37)35(4)26-16-19(14-15-31-26)18-39-24-11-7-10-23-27(24)21(17-32-23)28(36)34-25-13-12-20-8-5-6-9-22(20)33-25/h5-17,32H,18H2,1-4H3,(H,33,34,36)
InChIKeyYHQHXZZVFKLBMW-UHFFFAOYSA-N
XLogP7.03
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide
CID 45113517
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CID 155514176
3-methyl-7-pyridin-4-yl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
CID 155545348
3-methyl-7-pyridin-3-yl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
CID 155558096
3-methyl-7-pyridin-2-yl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
CID 155566500
5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 17428669
N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 53324028
3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 2563094
6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide
CID 134152323
4-[(2-acetamidopyridin-4-yl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
CID 42600143
4-[(2-acetamidopyridin-4-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
CID 42600645
(2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide
CID 69315827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate (CID 42599148) is tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate is CN(C(=O)OC(C)(C)C)c1cc(CSc2cccc3[nH]cc(C(=O)Nc4ccc5ccccc5n4)c23)ccn1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate?
The InChIKey is YHQHXZZVFKLBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-30(2,3)38-29(37)35(4)26-16-19(14-15-31-26)18-39-24-11-7-10-23-27(24)21(17-32-23)28(36)34-25-13-12-20-8-5-6-9-22(20)33-25/h5-17,32H,18H2,1-4H3,(H,33,34,36).
What are the key properties of tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate?
tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate has a molecular weight of 539.66 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 42599148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).