6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide

C49H49Br2ClN10O3 — CID 145305127

IUPAC6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide
SMILESCc1ccc2[nH]c(-c3c(C(=O)NCCN4CCC[C@H]4C(N)=O)c4ccc(Br)cc4n3N3CCCN(CCNC(=O)c4c(-c5cc6cc(Cl)ccc6[nH]5)[nH]c5cc(Br)ccc45)CC3)cc2c1
InChIInChI=1S/C49H49Br2ClN10O3/c1-28-5-11-36-29(22-28)25-40(57-36)46-44(49(65)55-14-19-60-16-2-4-41(60)47(53)63)35-10-7-32(51)27-42(35)62(46)61-17-3-15-59(20-21-61)18-13-54-48(64)43-34-9-6-31(50)26-38(34)58-45(43)39-24-30-23-33(52)8-12-37(30)56-39/h5-12,22-27,41,56-58H,2-4,13-21H2,1H3,(H2,53,63)(H,54,64)(H,55,65)/t41-/m0/s1
InChIKeyCVCPQVTUFMSETN-RWYGWLOXSA-N
MW1021.26 g/mol
LogP8.66
Rot. Bonds12

About 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide

6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide (PubChem CID 145305127) has the molecular formula C49H49Br2ClN10O3 and a molecular weight of 1021.26 g/mol. Its IUPAC name is 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide
PubChem CID145305127
Molecular FormulaC49H49Br2ClN10O3
Molecular Weight1021.26 g/mol
Exact Mass1018.20
IUPAC Name6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide
SMILESCc1ccc2[nH]c(-c3c(C(=O)NCCN4CCC[C@H]4C(N)=O)c4ccc(Br)cc4n3N3CCCN(CCNC(=O)c4c(-c5cc6cc(Cl)ccc6[nH]5)[nH]c5cc(Br)ccc45)CC3)cc2c1
InChIInChI=1S/C49H49Br2ClN10O3/c1-28-5-11-36-29(22-28)25-40(57-36)46-44(49(65)55-14-19-60-16-2-4-41(60)47(53)63)35-10-7-32(51)27-42(35)62(46)61-17-3-15-59(20-21-61)18-13-54-48(64)43-34-9-6-31(50)26-38(34)58-45(43)39-24-30-23-33(52)8-12-37(30)56-39/h5-12,22-27,41,56-58H,2-4,13-21H2,1H3,(H2,53,63)(H,54,64)(H,55,65)/t41-/m0/s1
InChIKeyCVCPQVTUFMSETN-RWYGWLOXSA-N
XLogP8.66
TPSA163.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.26
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide?
The IUPAC name of 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide (CID 145305127) is 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide.
What is the SMILES notation for 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide?
The canonical SMILES for 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide is Cc1ccc2[nH]c(-c3c(C(=O)NCCN4CCC[C@H]4C(N)=O)c4ccc(Br)cc4n3N3CCCN(CCNC(=O)c4c(-c5cc6cc(Cl)ccc6[nH]5)[nH]c5cc(Br)ccc45)CC3)cc2c1.
What is the InChIKey of 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide?
The InChIKey is CVCPQVTUFMSETN-RWYGWLOXSA-N. The full InChI is InChI=1S/C49H49Br2ClN10O3/c1-28-5-11-36-29(22-28)25-40(57-36)46-44(49(65)55-14-19-60-16-2-4-41(60)47(53)63)35-10-7-32(51)27-42(35)62(46)61-17-3-15-59(20-21-61)18-13-54-48(64)43-34-9-6-31(50)26-38(34)58-45(43)39-24-30-23-33(52)8-12-37(30)56-39/h5-12,22-27,41,56-58H,2-4,13-21H2,1H3,(H2,53,63)(H,54,64)(H,55,65)/t41-/m0/s1.
What are the key properties of 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide?
6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide has a molecular weight of 1021.26 g/mol, XLogP of 8.66, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-1,4-diazepan-1-yl]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-2-(5-methyl-1H-indol-2-yl)indole-3-carboxamide is sourced from PubChem (CID 145305127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).