N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide

C24H27ClN4O3 — CID 6181210

IUPACN-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide
SMILESCCCC(=O)Nc1cc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2[nH]cc(C)c32)n(C)c1
InChIInChI=1S/C24H27ClN4O3/c1-4-5-20(31)27-16-8-17(28(3)13-16)6-7-21(32)29-12-15(10-25)23-18(29)9-19(30)24-22(23)14(2)11-26-24/h6-9,11,13,15,26,30H,4-5,10,12H2,1-3H3,(H,27,31)/b7-6+
InChIKeyPXXCJJGMHOTWOR-VOTSOKGWSA-N
MW454.96 g/mol
LogP4.64
Rot. Bonds6

About N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide

N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide (PubChem CID 6181210) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide
PubChem CID6181210
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC NameN-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide
SMILESCCCC(=O)Nc1cc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2[nH]cc(C)c32)n(C)c1
InChIInChI=1S/C24H27ClN4O3/c1-4-5-20(31)27-16-8-17(28(3)13-16)6-7-21(32)29-12-15(10-25)23-18(29)9-19(30)24-22(23)14(2)11-26-24/h6-9,11,13,15,26,30H,4-5,10,12H2,1-3H3,(H,27,31)/b7-6+
InChIKeyPXXCJJGMHOTWOR-VOTSOKGWSA-N
XLogP4.64
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide?
The IUPAC name of N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide (CID 6181210) is N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide.
What is the SMILES notation for N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide?
The canonical SMILES for N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide is CCCC(=O)Nc1cc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2[nH]cc(C)c32)n(C)c1.
What is the InChIKey of N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide?
The InChIKey is PXXCJJGMHOTWOR-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-4-5-20(31)27-16-8-17(28(3)13-16)6-7-21(32)29-12-15(10-25)23-18(29)9-19(30)24-22(23)14(2)11-26-24/h6-9,11,13,15,26,30H,4-5,10,12H2,1-3H3,(H,27,31)/b7-6+.
What are the key properties of N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide?
N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide has a molecular weight of 454.96 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide is sourced from PubChem (CID 6181210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).