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)-1-methylindole-2-carboxamide;hydrochloride

C34H37BrClN11O5 — CID 45261083

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)-1-methylindole-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)ccc5n4C)cn3C)cn2C)cn1C
InChIInChI=1S/C34H36BrN11O5.ClH/c1-18(35)30(47)39-20-6-7-24-19(10-20)11-28(46(24)5)34(51)42-23-14-27(45(4)17-23)33(50)41-22-13-26(44(3)16-22)32(49)40-21-12-25(43(2)15-21)31(48)38-9-8-29(36)37;/h6-7,10-17H,1,8-9H2,2-5H3,(H3,36,37)(H,38,48)(H,39,47)(H,40,49)(H,41,50)(H,42,51);1H
InChIKeyUXPGCNOPRSCLRP-UHFFFAOYSA-N
MW795.10 g/mol
LogP4.28
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)-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-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride (PubChem CID 45261083) has the molecular formula C34H37BrClN11O5 and a molecular weight of 795.10 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)-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-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride
PubChem CID45261083
Molecular FormulaC34H37BrClN11O5
Molecular Weight795.10 g/mol
Exact Mass793.19
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)-1-methylindole-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)ccc5n4C)cn3C)cn2C)cn1C
InChIInChI=1S/C34H36BrN11O5.ClH/c1-18(35)30(47)39-20-6-7-24-19(10-20)11-28(46(24)5)34(51)42-23-14-27(45(4)17-23)33(50)41-22-13-26(44(3)16-22)32(49)40-21-12-25(43(2)15-21)31(48)38-9-8-29(36)37;/h6-7,10-17H,1,8-9H2,2-5H3,(H3,36,37)(H,38,48)(H,39,47)(H,40,49)(H,41,50)(H,42,51);1H
InChIKeyUXPGCNOPRSCLRP-UHFFFAOYSA-N
XLogP4.28
TPSA215.09 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.10
LogP ≤ 54.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-[[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)-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-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride (CID 45261083) 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)-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-(2-bromoprop-2-enoylamino)-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-(2-bromoprop-2-enoylamino)-1-methylindole-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)ccc5n4C)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)-1-methylindole-2-carboxamide;hydrochloride?
The InChIKey is UXPGCNOPRSCLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN11O5.ClH/c1-18(35)30(47)39-20-6-7-24-19(10-20)11-28(46(24)5)34(51)42-23-14-27(45(4)17-23)33(50)41-22-13-26(44(3)16-22)32(49)40-21-12-25(43(2)15-21)31(48)38-9-8-29(36)37;/h6-7,10-17H,1,8-9H2,2-5H3,(H3,36,37)(H,38,48)(H,39,47)(H,40,49)(H,41,50)(H,42,51);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)-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-(2-bromoprop-2-enoylamino)-1-methylindole-2-carboxamide;hydrochloride has a molecular weight of 795.10 g/mol, XLogP of 4.28, 12 rotatable bonds, 7 hydrogen bond donors, and 10 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)-1-methylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).