N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C30H33N5O3 — CID 143931493

IUPACN-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCC1C2C[C@H]2CN1C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C30H33N5O3/c1-30(2,3)26(34-27(36)24-14-17-7-4-5-9-22(17)33-24)28(37)32-15-25-21-13-18(21)16-35(25)29(38)20-8-6-10-23-19(20)11-12-31-23/h4-12,14,18,21,25-26,31,33H,13,15-16H2,1-3H3,(H,32,37)(H,34,36)/t18-,21?,25?,26+/m0/s1
InChIKeyMMRWTLWWPANQTN-NLYNJUJMSA-N
MW511.63 g/mol
LogP4.07
Rot. Bonds6

About N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 143931493) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID143931493
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC NameN-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCC1C2C[C@H]2CN1C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C30H33N5O3/c1-30(2,3)26(34-27(36)24-14-17-7-4-5-9-22(17)33-24)28(37)32-15-25-21-13-18(21)16-35(25)29(38)20-8-6-10-23-19(20)11-12-31-23/h4-12,14,18,21,25-26,31,33H,13,15-16H2,1-3H3,(H,32,37)(H,34,36)/t18-,21?,25?,26+/m0/s1
InChIKeyMMRWTLWWPANQTN-NLYNJUJMSA-N
XLogP4.07
TPSA110.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 143931493) is N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCC1C2C[C@H]2CN1C(=O)c1cccc2[nH]ccc12.
What is the InChIKey of N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is MMRWTLWWPANQTN-NLYNJUJMSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)26(34-27(36)24-14-17-7-4-5-9-22(17)33-24)28(37)32-15-25-21-13-18(21)16-35(25)29(38)20-8-6-10-23-19(20)11-12-31-23/h4-12,14,18,21,25-26,31,33H,13,15-16H2,1-3H3,(H,32,37)(H,34,36)/t18-,21?,25?,26+/m0/s1.
What are the key properties of N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(5R)-3-(1H-indole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 143931493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).