5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

C31H25N5O3S — CID 126698353

IUPAC5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCc1csc2c1[C@@]13CC[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(N)ccc6[nH]5)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C31H25N5O3S/c1-15-14-40-28-25(37)12-26-31(27(15)28)7-6-18(31)13-36(26)30(39)24-11-17-9-20(3-5-22(17)35-24)33-29(38)23-10-16-8-19(32)2-4-21(16)34-23/h2-5,8-12,14,18,34-35H,6-7,13,32H2,1H3,(H,33,38)/t18-,31+/m1/s1
InChIKeyJPJUMLLQBNXLAS-OKXSDPAFSA-N
MW547.64 g/mol
LogP5.74
Rot. Bonds3

About 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 126698353) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
PubChem CID126698353
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC Name5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCc1csc2c1[C@@]13CC[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(N)ccc6[nH]5)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C31H25N5O3S/c1-15-14-40-28-25(37)12-26-31(27(15)28)7-6-18(31)13-36(26)30(39)24-11-17-9-20(3-5-22(17)35-24)33-29(38)23-10-16-8-19(32)2-4-21(16)34-23/h2-5,8-12,14,18,34-35H,6-7,13,32H2,1H3,(H,33,38)/t18-,31+/m1/s1
InChIKeyJPJUMLLQBNXLAS-OKXSDPAFSA-N
XLogP5.74
TPSA124.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

5-amino-N-[2-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 123862825
N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 24741823
[1-tert-butyl-2-[[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]indol-5-yl] carbamate
CID 154036947
tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 126698510
methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 10698851
methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 100990081
dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate
CID 100930826
N-[2-(7-hydroxy-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 166849413
N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 71096513
5-amino-N-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 62058585
5-amino-N-(3-bromo-5-methylphenyl)-1H-indole-2-carboxamide
CID 107581689
5-amino-N-(4-iodophenyl)-1H-indole-2-carboxamide
CID 62057441

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 126698353) is 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is Cc1csc2c1[C@@]13CC[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(N)ccc6[nH]5)ccc4[nH]1)C3=CC2=O.
What is the InChIKey of 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is JPJUMLLQBNXLAS-OKXSDPAFSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-15-14-40-28-25(37)12-26-31(27(15)28)7-6-18(31)13-36(26)30(39)24-11-17-9-20(3-5-22(17)35-24)33-29(38)23-10-16-8-19(32)2-4-21(16)34-23/h2-5,8-12,14,18,34-35H,6-7,13,32H2,1H3,(H,33,38)/t18-,31+/m1/s1.
What are the key properties of 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 5.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 126698353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).