5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide

C27H28ClN5O3 — CID 44550853

IUPAC5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3cc(C(N)=O)ccc43)cc2c1
InChIInChI=1S/C27H28ClN5O3/c1-32(2)7-8-36-18-4-6-22-16(9-18)11-23(31-22)27(35)33-14-17(13-28)25-19-5-3-15(26(30)34)10-20(19)21(29)12-24(25)33/h3-6,9-12,17,31H,7-8,13-14,29H2,1-2H3,(H2,30,34)
InChIKeyFCANZPUAMYFRBM-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.93
Rot. Bonds7

About 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide

5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide (PubChem CID 44550853) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide.

Molecular Properties

Compound Name5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide
PubChem CID44550853
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3cc(C(N)=O)ccc43)cc2c1
InChIInChI=1S/C27H28ClN5O3/c1-32(2)7-8-36-18-4-6-22-16(9-18)11-23(31-22)27(35)33-14-17(13-28)25-19-5-3-15(26(30)34)10-20(19)21(29)12-24(25)33/h3-6,9-12,17,31H,7-8,13-14,29H2,1-2H3,(H2,30,34)
InChIKeyFCANZPUAMYFRBM-UHFFFAOYSA-N
XLogP3.93
TPSA117.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide?
The IUPAC name of 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide (CID 44550853) is 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide.
What is the SMILES notation for 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide?
The canonical SMILES for 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide is CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3cc(C(N)=O)ccc43)cc2c1.
What is the InChIKey of 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide?
The InChIKey is FCANZPUAMYFRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-32(2)7-8-36-18-4-6-22-16(9-18)11-23(31-22)27(35)33-14-17(13-28)25-19-5-3-15(26(30)34)10-20(19)21(29)12-24(25)33/h3-6,9-12,17,31H,7-8,13-14,29H2,1-2H3,(H2,30,34).
What are the key properties of 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide?
5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxamide is sourced from PubChem (CID 44550853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).