1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol

About 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol

1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol (PubChem CID 123297070) has the molecular formula C30H36Cl2N2O5 and a molecular weight of 575.53 g/mol. Its IUPAC name is 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name	1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol
PubChem CID	123297070
Molecular Formula	C30H36Cl2N2O5
Molecular Weight	575.53 g/mol
Exact Mass	574.20
IUPAC Name	1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol
SMILES	Oc1ccc(O)n1CCOc1ccc(CN(CC2CCC(C(O)O)CC2)C2CCc3cc(Cl)ccc32)cc1Cl
InChI	InChI=1S/C30H36Cl2N2O5/c31-23-7-8-24-22(16-23)6-9-26(24)33(17-19-1-4-21(5-2-19)30(37)38)18-20-3-10-27(25(32)15-20)39-14-13-34-28(35)11-12-29(34)36/h3,7-8,10-12,15-16,19,21,26,30,35-38H,1-2,4-6,9,13-14,17-18H2
InChIKey	UZQMHDWACPTVCY-UHFFFAOYSA-N
XLogP	5.89
TPSA	98.32 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol?

The IUPAC name of 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol (CID 123297070) is 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol.

What is the SMILES notation for 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol?

The canonical SMILES for 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol is Oc1ccc(O)n1CCOc1ccc(CN(CC2CCC(C(O)O)CC2)C2CCc3cc(Cl)ccc32)cc1Cl.

What is the InChIKey of 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol?

The InChIKey is UZQMHDWACPTVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N2O5/c31-23-7-8-24-22(16-23)6-9-26(24)33(17-19-1-4-21(5-2-19)30(37)38)18-20-3-10-27(25(32)15-20)39-14-13-34-28(35)11-12-29(34)36/h3,7-8,10-12,15-16,19,21,26,30,35-38H,1-2,4-6,9,13-14,17-18H2.

What are the key properties of 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol?

1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol has a molecular weight of 575.53 g/mol, XLogP of 5.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-chloro-4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-(dihydroxymethyl)cyclohexyl]methyl]amino]methyl]phenoxy]ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 123297070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).