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

C34H40Cl3N11O4 — CID 45263835

IUPACN-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5[nH]4)cn3C)cn2C)cn1C
InChIInChI=1S/C34H39Cl2N11O4.ClH/c1-44-18-22(14-27(44)32(49)39-9-6-30(37)38)41-34(51)29-16-23(19-46(29)3)42-33(50)28-15-21(17-45(28)2)40-31(48)26-13-20-12-24(4-5-25(20)43-26)47(10-7-35)11-8-36;/h4-5,12-19,43H,6-11H2,1-3H3,(H3,37,38)(H,39,49)(H,40,48)(H,41,51)(H,42,50);1H
InChIKeyLNDWCJIXHBHUPR-UHFFFAOYSA-N
MW773.13 g/mol
LogP4.70
Rot. Bonds15

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-[bis(2-chloroethyl)amino]-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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride (PubChem CID 45263835) has the molecular formula C34H40Cl3N11O4 and a molecular weight of 773.13 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-[bis(2-chloroethyl)amino]-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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride
PubChem CID45263835
Molecular FormulaC34H40Cl3N11O4
Molecular Weight773.13 g/mol
Exact Mass771.23
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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5[nH]4)cn3C)cn2C)cn1C
InChIInChI=1S/C34H39Cl2N11O4.ClH/c1-44-18-22(14-27(44)32(49)39-9-6-30(37)38)41-34(51)29-16-23(19-46(29)3)42-33(50)28-15-21(17-45(28)2)40-31(48)26-13-20-12-24(4-5-25(20)43-26)47(10-7-35)11-8-36;/h4-5,12-19,43H,6-11H2,1-3H3,(H3,37,38)(H,39,49)(H,40,48)(H,41,51)(H,42,50);1H
InChIKeyLNDWCJIXHBHUPR-UHFFFAOYSA-N
XLogP4.70
TPSA200.09 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.13
LogP ≤ 54.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-[bis(2-chloroethyl)amino]-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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride (CID 45263835) 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-[bis(2-chloroethyl)amino]-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-[bis(2-chloroethyl)amino]-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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is LNDWCJIXHBHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N11O4.ClH/c1-44-18-22(14-27(44)32(49)39-9-6-30(37)38)41-34(51)29-16-23(19-46(29)3)42-33(50)28-15-21(17-45(28)2)40-31(48)26-13-20-12-24(4-5-25(20)43-26)47(10-7-35)11-8-36;/h4-5,12-19,43H,6-11H2,1-3H3,(H3,37,38)(H,39,49)(H,40,48)(H,41,51)(H,42,50);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-[bis(2-chloroethyl)amino]-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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 773.13 g/mol, XLogP of 4.70, 15 rotatable bonds, 7 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-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45263835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).