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

C28H31BrClN9O4 — CID 45261021

IUPACN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4cc(NC(=O)C(=C)Br)ccc4n3C)cn2C)cn1C
InChIInChI=1S/C28H30BrN9O4.ClH/c1-15(29)25(39)33-17-5-6-20-16(9-17)10-23(38(20)4)28(42)35-19-12-22(37(3)14-19)27(41)34-18-11-21(36(2)13-18)26(40)32-8-7-24(30)31;/h5-6,9-14H,1,7-8H2,2-4H3,(H3,30,31)(H,32,40)(H,33,39)(H,34,41)(H,35,42);1H
InChIKeyRLIDWTKCTPHRDA-UHFFFAOYSA-N
MW672.97 g/mol
LogP3.68
Rot. Bonds10

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

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride (PubChem CID 45261021) has the molecular formula C28H31BrClN9O4 and a molecular weight of 672.97 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride
PubChem CID45261021
Molecular FormulaC28H31BrClN9O4
Molecular Weight672.97 g/mol
Exact Mass671.14
IUPAC NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4cc(NC(=O)C(=C)Br)ccc4n3C)cn2C)cn1C
InChIInChI=1S/C28H30BrN9O4.ClH/c1-15(29)25(39)33-17-5-6-20-16(9-17)10-23(38(20)4)28(42)35-19-12-22(37(3)14-19)27(41)34-18-11-21(36(2)13-18)26(40)32-8-7-24(30)31;/h5-6,9-14H,1,7-8H2,2-4H3,(H3,30,31)(H,32,40)(H,33,39)(H,34,41)(H,35,42);1H
InChIKeyRLIDWTKCTPHRDA-UHFFFAOYSA-N
XLogP3.68
TPSA181.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.97
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride?
The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride (CID 45261021) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4cc(NC(=O)C(=C)Br)ccc4n3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride?
The InChIKey is RLIDWTKCTPHRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN9O4.ClH/c1-15(29)25(39)33-17-5-6-20-16(9-17)10-23(38(20)4)28(42)35-19-12-22(37(3)14-19)27(41)34-18-11-21(36(2)13-18)26(40)32-8-7-24(30)31;/h5-6,9-14H,1,7-8H2,2-4H3,(H3,30,31)(H,32,40)(H,33,39)(H,34,41)(H,35,42);1H.
What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride?
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride has a molecular weight of 672.97 g/mol, XLogP of 3.68, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).