[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid

C26H25ClN3O6+ — CID 57273697

IUPAC[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid
SMILESCOc1cc2cc(C(=O)[N+]3(NC(=O)O)CC(CCl)c4c3ccc3ccccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H24ClN3O6/c1-34-20-11-15-10-18(28-22(15)24(36-3)23(20)35-2)25(31)30(29-26(32)33)13-16(12-27)21-17-7-5-4-6-14(17)8-9-19(21)30/h4-11,16,29H,12-13H2,1-3H3,(H-,28,31,32,33)/p+1
InChIKeyBXRUXPREBMMMPH-UHFFFAOYSA-O
MW510.95 g/mol
LogP5.01
Rot. Bonds5

About [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid

[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid (PubChem CID 57273697) has the molecular formula C26H25ClN3O6+ and a molecular weight of 510.95 g/mol. Its IUPAC name is [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid
PubChem CID57273697
Molecular FormulaC26H25ClN3O6+
Molecular Weight510.95 g/mol
Exact Mass510.14
IUPAC Name[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid
SMILESCOc1cc2cc(C(=O)[N+]3(NC(=O)O)CC(CCl)c4c3ccc3ccccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H24ClN3O6/c1-34-20-11-15-10-18(28-22(15)24(36-3)23(20)35-2)25(31)30(29-26(32)33)13-16(12-27)21-17-7-5-4-6-14(17)8-9-19(21)30/h4-11,16,29H,12-13H2,1-3H3,(H-,28,31,32,33)/p+1
InChIKeyBXRUXPREBMMMPH-UHFFFAOYSA-O
XLogP5.01
TPSA109.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid?
The IUPAC name of [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid (CID 57273697) is [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid.
What is the SMILES notation for [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid?
The canonical SMILES for [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid is COc1cc2cc(C(=O)[N+]3(NC(=O)O)CC(CCl)c4c3ccc3ccccc43)[nH]c2c(OC)c1OC.
What is the InChIKey of [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid?
The InChIKey is BXRUXPREBMMMPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24ClN3O6/c1-34-20-11-15-10-18(28-22(15)24(36-3)23(20)35-2)25(31)30(29-26(32)33)13-16(12-27)21-17-7-5-4-6-14(17)8-9-19(21)30/h4-11,16,29H,12-13H2,1-3H3,(H-,28,31,32,33)/p+1.
What are the key properties of [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid?
[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid has a molecular weight of 510.95 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-3-ium-3-yl]carbamic acid is sourced from PubChem (CID 57273697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).