5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide

C30H34ClN5O6S — CID 46184696

IUPAC5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
SMILESNc1cc2c(c3ccc(S(=O)(=O)NCCO)cc13)C(CCl)CN2C(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C30H34ClN5O6S/c31-17-20-18-36(28-16-25(32)24-15-22(2-3-23(24)29(20)28)43(39,40)33-5-9-37)30(38)27-14-19-13-21(1-4-26(19)34-27)42-12-8-35-6-10-41-11-7-35/h1-4,13-16,20,33-34,37H,5-12,17-18,32H2
InChIKeyQRCHTTAZCRRBEC-UHFFFAOYSA-N
MW628.15 g/mol
LogP2.87
Rot. Bonds10

About 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide

5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide (PubChem CID 46184696) has the molecular formula C30H34ClN5O6S and a molecular weight of 628.15 g/mol. Its IUPAC name is 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide.

Molecular Properties

Compound Name5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
PubChem CID46184696
Molecular FormulaC30H34ClN5O6S
Molecular Weight628.15 g/mol
Exact Mass627.19
IUPAC Name5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
SMILESNc1cc2c(c3ccc(S(=O)(=O)NCCO)cc13)C(CCl)CN2C(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C30H34ClN5O6S/c31-17-20-18-36(28-16-25(32)24-15-22(2-3-23(24)29(20)28)43(39,40)33-5-9-37)30(38)27-14-19-13-21(1-4-26(19)34-27)42-12-8-35-6-10-41-11-7-35/h1-4,13-16,20,33-34,37H,5-12,17-18,32H2
InChIKeyQRCHTTAZCRRBEC-UHFFFAOYSA-N
XLogP2.87
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.15
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?
The IUPAC name of 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide (CID 46184696) is 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide.
What is the SMILES notation for 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?
The canonical SMILES for 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide is Nc1cc2c(c3ccc(S(=O)(=O)NCCO)cc13)C(CCl)CN2C(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1.
What is the InChIKey of 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?
The InChIKey is QRCHTTAZCRRBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O6S/c31-17-20-18-36(28-16-25(32)24-15-22(2-3-23(24)29(20)28)43(39,40)33-5-9-37)30(38)27-14-19-13-21(1-4-26(19)34-27)42-12-8-35-6-10-41-11-7-35/h1-4,13-16,20,33-34,37H,5-12,17-18,32H2.
What are the key properties of 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?
5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide has a molecular weight of 628.15 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide is sourced from PubChem (CID 46184696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).