1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea

C25H42N4O — CID 170906486

IUPAC1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea
SMILESO=C(NC1CCC2NC3CCCCC3C2C1)NC1CCC2NC3CCCCC3C2C1
InChIInChI=1S/C25H42N4O/c30-25(26-15-9-11-23-19(13-15)17-5-1-3-7-21(17)28-23)27-16-10-12-24-20(14-16)18-6-2-4-8-22(18)29-24/h15-24,28-29H,1-14H2,(H2,26,27,30)
InChIKeyTYLCMDVZXVIGOW-UHFFFAOYSA-N
MW414.64 g/mol
LogP3.68
Rot. Bonds2

About 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea

1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea (PubChem CID 170906486) has the molecular formula C25H42N4O and a molecular weight of 414.64 g/mol. Its IUPAC name is 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea.

Molecular Properties

Compound Name1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea
PubChem CID170906486
Molecular FormulaC25H42N4O
Molecular Weight414.64 g/mol
Exact Mass414.34
IUPAC Name1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea
SMILESO=C(NC1CCC2NC3CCCCC3C2C1)NC1CCC2NC3CCCCC3C2C1
InChIInChI=1S/C25H42N4O/c30-25(26-15-9-11-23-19(13-15)17-5-1-3-7-21(17)28-23)27-16-10-12-24-20(14-16)18-6-2-4-8-22(18)29-24/h15-24,28-29H,1-14H2,(H2,26,27,30)
InChIKeyTYLCMDVZXVIGOW-UHFFFAOYSA-N
XLogP3.68
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63043004
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CID 66630468
ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea?
The IUPAC name of 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea (CID 170906486) is 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea.
What is the SMILES notation for 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea?
The canonical SMILES for 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea is O=C(NC1CCC2NC3CCCCC3C2C1)NC1CCC2NC3CCCCC3C2C1.
What is the InChIKey of 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea?
The InChIKey is TYLCMDVZXVIGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O/c30-25(26-15-9-11-23-19(13-15)17-5-1-3-7-21(17)28-23)27-16-10-12-24-20(14-16)18-6-2-4-8-22(18)29-24/h15-24,28-29H,1-14H2,(H2,26,27,30).
What are the key properties of 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea?
1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea has a molecular weight of 414.64 g/mol, XLogP of 3.68, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea is sourced from PubChem (CID 170906486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).