N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride

C42H47Cl3N12O5 — CID 45261028

IUPACN-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride
SMILESCN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC5=C(N4C)C=CC(=C5)NC(=O)C6=CC=C(C=C6)N(CCCl)CCCl.Cl
InChIInChI=1S/C42H46Cl2N12O5.ClH/c1-52-22-28(19-33(52)39(58)47-14-11-37(45)46)49-40(59)34-20-29(23-53(34)2)50-41(60)35-21-30(24-54(35)3)51-42(61)36-18-26-17-27(7-10-32(26)55(36)4)48-38(57)25-5-8-31(9-6-25)56(15-12-43)16-13-44;/h5-10,17-24H,11-16H2,1-4H3,(H3,45,46)(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,51,61);1H
InChIKeyURTFIPVVHLQDDR-UHFFFAOYSA-N
MW906.30 g/mol
LogP—
Rot. Bonds17

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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride (PubChem CID 45261028) has the molecular formula C42H47Cl3N12O5 and a molecular weight of 906.30 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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride
PubChem CID45261028
Molecular FormulaC42H47Cl3N12O5
Molecular Weight906.30 g/mol
Exact Mass904.29
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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride
SMILESCN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC5=C(N4C)C=CC(=C5)NC(=O)C6=CC=C(C=C6)N(CCCl)CCCl.Cl
InChIInChI=1S/C42H46Cl2N12O5.ClH/c1-52-22-28(19-33(52)39(58)47-14-11-37(45)46)49-40(59)34-20-29(23-53(34)2)50-41(60)35-21-30(24-54(35)3)51-42(61)36-18-26-17-27(7-10-32(26)55(36)4)48-38(57)25-5-8-31(9-6-25)56(15-12-43)16-13-44;/h5-10,17-24H,11-16H2,1-4H3,(H3,45,46)(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,51,61);1H
InChIKeyURTFIPVVHLQDDR-UHFFFAOYSA-N
XLogP—
TPSA218.00 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms62
Complexity1570

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride (CID 45261028) 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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride is CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC5=C(N4C)C=CC(=C5)NC(=O)C6=CC=C(C=C6)N(CCCl)CCCl.Cl.
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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride?
The InChIKey is URTFIPVVHLQDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46Cl2N12O5.ClH/c1-52-22-28(19-33(52)39(58)47-14-11-37(45)46)49-40(59)34-20-29(23-53(34)2)50-41(60)35-21-30(24-54(35)3)51-42(61)36-18-26-17-27(7-10-32(26)55(36)4)48-38(57)25-5-8-31(9-6-25)56(15-12-43)16-13-44;/h5-10,17-24H,11-16H2,1-4H3,(H3,45,46)(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,51,61);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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride has a molecular weight of 906.30 g/mol, XLogP of not available, 17 rotatable bonds, 8 hydrogen bond donors, and 7 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-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).