N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride

C33H35BrClN11O5 — CID 45261035

IUPACN-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)C(=C)Br)ccc5[nH]4)cn3C)cn2C)cn1C
InChIInChI=1S/C33H34BrN11O5.ClH/c1-17(34)29(46)38-19-5-6-23-18(9-19)10-24(42-23)30(47)39-20-12-26(44(3)14-20)32(49)41-22-13-27(45(4)16-22)33(50)40-21-11-25(43(2)15-21)31(48)37-8-7-28(35)36;/h5-6,9-16,42H,1,7-8H2,2-4H3,(H3,35,36)(H,37,48)(H,38,46)(H,39,47)(H,40,50)(H,41,49);1H
InChIKeyZANSPFPFUBGHOP-UHFFFAOYSA-N
MW781.07 g/mol
LogP4.27
Rot. Bonds12

About N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 45261035) has the molecular formula C33H35BrClN11O5 and a molecular weight of 781.07 g/mol. Its IUPAC name is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride
PubChem CID45261035
Molecular FormulaC33H35BrClN11O5
Molecular Weight781.07 g/mol
Exact Mass779.17
IUPAC NameN-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)C(=C)Br)ccc5[nH]4)cn3C)cn2C)cn1C
InChIInChI=1S/C33H34BrN11O5.ClH/c1-17(34)29(46)38-19-5-6-23-18(9-19)10-24(42-23)30(47)39-20-12-26(44(3)14-20)32(49)41-22-13-27(45(4)16-22)33(50)40-21-11-25(43(2)15-21)31(48)37-8-7-28(35)36;/h5-6,9-16,42H,1,7-8H2,2-4H3,(H3,35,36)(H,37,48)(H,38,46)(H,39,47)(H,40,50)(H,41,49);1H
InChIKeyZANSPFPFUBGHOP-UHFFFAOYSA-N
XLogP4.27
TPSA225.95 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.07
LogP ≤ 54.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride (CID 45261035) is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)C(=C)Br)ccc5[nH]4)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is ZANSPFPFUBGHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrN11O5.ClH/c1-17(34)29(46)38-19-5-6-23-18(9-19)10-24(42-23)30(47)39-20-12-26(44(3)14-20)32(49)41-22-13-27(45(4)16-22)33(50)40-21-11-25(43(2)15-21)31(48)37-8-7-28(35)36;/h5-6,9-16,42H,1,7-8H2,2-4H3,(H3,35,36)(H,37,48)(H,38,46)(H,39,47)(H,40,50)(H,41,49);1H.
What are the key properties of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride?
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 781.07 g/mol, XLogP of 4.27, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).