N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C30H33N5O4 — CID 44624745

IUPACN-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCOc1cccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)[nH]c12
InChIInChI=1S/C30H33N5O4/c1-30(2,3)26(33-27(36)22-12-17-8-5-6-10-21(17)31-22)29(38)35-16-19-14-20(35)15-34(19)28(37)23-13-18-9-7-11-24(39-4)25(18)32-23/h5-13,19-20,26,31-32H,14-16H2,1-4H3,(H,33,36)/t19-,20-,26+/m0/s1
InChIKeyPOHDVVMOYNKCGS-CUVVAGTFSA-N
MW527.63 g/mol
LogP3.93
Rot. Bonds5

About N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44624745) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID44624745
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC NameN-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCOc1cccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)[nH]c12
InChIInChI=1S/C30H33N5O4/c1-30(2,3)26(33-27(36)22-12-17-8-5-6-10-21(17)31-22)29(38)35-16-19-14-20(35)15-34(19)28(37)23-13-18-9-7-11-24(39-4)25(18)32-23/h5-13,19-20,26,31-32H,14-16H2,1-4H3,(H,33,36)/t19-,20-,26+/m0/s1
InChIKeyPOHDVVMOYNKCGS-CUVVAGTFSA-N
XLogP3.93
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44624745) is N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is COc1cccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)[nH]c12.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is POHDVVMOYNKCGS-CUVVAGTFSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-30(2,3)26(33-27(36)22-12-17-8-5-6-10-21(17)31-22)29(38)35-16-19-14-20(35)15-34(19)28(37)23-13-18-9-7-11-24(39-4)25(18)32-23/h5-13,19-20,26,31-32H,14-16H2,1-4H3,(H,33,36)/t19-,20-,26+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44624745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).