6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide

C40H42ClF3N8O2 — CID 137447286

IUPAC6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1cc2ccc(-c3cc(-c4cc5cc(C(=O)NC[C@@H](N)CCCN)[nH]c5cc4-c4ccc(F)c(Cl)c4)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C40H42ClF3N8O2/c41-31-12-21(7-8-32(31)42)27-17-36-24(15-38(52-36)40(54)50-20-26(48)4-2-10-46)11-29(27)30-16-28(33(43)18-34(30)44)22-5-6-23-14-37(51-35(23)13-22)39(53)49-19-25(47)3-1-9-45/h5-8,11-18,25-26,51-52H,1-4,9-10,19-20,45-48H2,(H,49,53)(H,50,54)/t25-,26-/m0/s1
InChIKeyZOFLFALGEZQWFR-UIOOFZCWSA-N
MW759.28 g/mol
LogP6.31
Rot. Bonds15

About 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide

6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide (PubChem CID 137447286) has the molecular formula C40H42ClF3N8O2 and a molecular weight of 759.28 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide
PubChem CID137447286
Molecular FormulaC40H42ClF3N8O2
Molecular Weight759.28 g/mol
Exact Mass758.31
IUPAC Name6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1cc2ccc(-c3cc(-c4cc5cc(C(=O)NC[C@@H](N)CCCN)[nH]c5cc4-c4ccc(F)c(Cl)c4)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C40H42ClF3N8O2/c41-31-12-21(7-8-32(31)42)27-17-36-24(15-38(52-36)40(54)50-20-26(48)4-2-10-46)11-29(27)30-16-28(33(43)18-34(30)44)22-5-6-23-14-37(51-35(23)13-22)39(53)49-19-25(47)3-1-9-45/h5-8,11-18,25-26,51-52H,1-4,9-10,19-20,45-48H2,(H,49,53)(H,50,54)/t25-,26-/m0/s1
InChIKeyZOFLFALGEZQWFR-UIOOFZCWSA-N
XLogP6.31
TPSA193.86 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.28
LogP ≤ 56.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide (CID 137447286) is 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide is NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3cc(-c4cc5cc(C(=O)NC[C@@H](N)CCCN)[nH]c5cc4-c4ccc(F)c(Cl)c4)c(F)cc3F)cc2[nH]1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide?
The InChIKey is ZOFLFALGEZQWFR-UIOOFZCWSA-N. The full InChI is InChI=1S/C40H42ClF3N8O2/c41-31-12-21(7-8-32(31)42)27-17-36-24(15-38(52-36)40(54)50-20-26(48)4-2-10-46)11-29(27)30-16-28(33(43)18-34(30)44)22-5-6-23-14-37(51-35(23)13-22)39(53)49-19-25(47)3-1-9-45/h5-8,11-18,25-26,51-52H,1-4,9-10,19-20,45-48H2,(H,49,53)(H,50,54)/t25-,26-/m0/s1.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide?
6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide has a molecular weight of 759.28 g/mol, XLogP of 6.31, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-5-[5-[2-[[(2S)-2,5-diaminopentyl]carbamoyl]-1H-indol-6-yl]-2,4-difluorophenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137447286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).